Hi agree, Try SHELXT. I have just solved several tetrapeptides, linear and cyclic, and with up to 5 molecules per au. Shelxt solved them exceptionally easily at 0.77-0.89 angstrom resolution. Most of the oxygens and nitrogens were picked by the software correctly. You know you have the right solution if you have the correct form of the amino acids, D- or L-form - assuming you know the sequence! Does a really good job of picking the space group too.
Good luck! Chris. ________________________________________ From: CCP4 bulletin board <CCP4BB@JISCMAIL.AC.UK> on behalf of graeme.win...@diamond.ac.uk <graeme.win...@diamond.ac.uk> Sent: 03 August 2018 1:06 AM To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] Structure solution - hexapeptide Kristof, Just checking - have you tried SHELXT? Feeding in umerged HKL file I appreciate that this is direct methods but the tool is pretty powerful Also: you could find processing the data with different tools helps… Best wishes Graeme (who dabbles in “small" molecule stuff, too) > On 2 Aug 2018, at 08:53, Kristof Van Hecke <kristofrg.vanhe...@gmail.com> > wrote: > > Dear all, > > I’m trying to solve a structure of a (modified) hexapeptide: > - inhouse (very decent) data up to 0.8 Angstrom > - average redundancy = 10 > - according to the Matthews coefficient of 1.88 with 34.77 %solvent, there > should be 3 Nmol/asym > - ‘large’ unit cell of about a=54, b=54, c=12 > - SG = P3(1)12 or P3(2)12 > > As there’s (presumably) only C, H, N and O in the structure, I’m not able to > solve this via Direct Methods, Charge Flipping etc,. > Trying MR (with Phaser) doesn’t give any results either, as there’s hardly > any homologous models > > > Has anyone encountered a similar problem please, and could provide any > possible solutions? > (building in heavy atoms isn’t my first option at the moment,. ) > > > Thank you very much > > Regards > > Kristof > ######################################################################## > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1 -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1 ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
